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A Theoretical Study of the Bifurcation Reaction II : Acetic Acid
https://hiroshima.repo.nii.ac.jp/records/2007410
https://hiroshima.repo.nii.ac.jp/records/2007410c08d4d3b-f519-4870-b2d5-9368fc5ae01d
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
JMolStrTheochem_584_249.pdf (165.4 KB)
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| Item type | デフォルトアイテムタイプ_（フル）(1) | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 公開日 | 2023-03-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | A Theoretical Study of the Bifurcation Reaction II : Acetic Acid | |||||||||||
| 言語 | en | |||||||||||
| 作成者 |
Takahashi, Osamu
× Takahashi, Osamu
× Itoh, Kuniharu
× Saito, Ko
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| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||||||||
| 権利情報 | ||||||||||||
| 権利情報 | Copyright (c) 2002 Elsevier Ltd. | |||||||||||
| 主題 | ||||||||||||
| 主題Scheme | NDC | |||||||||||
| 主題 | 430 | |||||||||||
| 内容記述 | ||||||||||||
| 内容記述 | The competing reactions in the thermal unimolecular decomposition of acetic acid were examined theoretically. Calculations of the transition state structures, the activation energies, and the intrinsic reaction coordinates (IRC) for the two competing reaction paths were performed by using the molecular orbital and the density functional theory. The potential barrier heights were mostly the same for the two competing reaction paths, which were consistent with previous studies. An examination of the mode coupling between the IRC and vibrational modes predicted no significant difference in the rates for the corresponding paths in agreement with experimental results. This is different from the case of formic acid which was reported in our previous paper of this series. The unimolecular reaction rate seems to be controlled by the number of effective vibrational modes which couple strongly with the IRC before the reactant arrives at the transition state. | |||||||||||
| 言語 | en | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | Elsevier | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | AO | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_b1a7d7d4d402bcce | |||||||||||
| 関連情報 | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1016/S0166-1280(02)00030-1 | |||||||||||
| 関連情報 | ||||||||||||
| 関連タイプ | isVersionOf | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | http://dx.doi.org/10.1016/S0166-1280(02)00030-1 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 0166-1280 | |||||||||||
| 収録物識別子 | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA11533429 | |||||||||||
| 開始ページ | ||||||||||||
| 開始ページ | 249 | |||||||||||
| 書誌情報 |
Journal of Molecular Structure : THEOCHEM Journal of Molecular Structure : THEOCHEM 巻 584, p. 249-256, 発行日 2002-04 |
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| 旧ID | 17098 | |||||||||||
